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In this study, a machine learning-based technique is developed to reduce the computational cost required to explore large design spaces of substitutional alloys. The first advancement is based on a neural network approach to predict the…
The observation of superconductivity in hydride-based materials under ultrahigh pressures (for example, H$_3$S and LaH$_{10}$) has fueled the interest in a more data-driven approach to discovering new high-pressure hydride superconductors.…
The calculation of electron density distribution using density functional theory (DFT) in materials and molecules is central to the study of their quantum and macro-scale properties, yet accurate and efficient calculation remains a…
Synthesis is a major challenge in the discovery of new inorganic materials. Currently, there is limited theoretical guidance for identifying optimal solid-state synthesis procedures. We introduce two selectivity metrics, primary and…
The rapid advancement of machine learning and artificial intelligence (AI)-driven techniques is revolutionizing materials discovery, property prediction, and material design by minimizing human intervention and accelerating scientific…
Oxide Li-conducting solid-state electrolytes (SSEs) offer excellent chemical and thermal stability but typically exhibit lower ionic conductivity than sulfides and chlorides. This motivates the search for new oxide materials with enhanced…
High-throughput computational materials discovery has promised significant acceleration of the design and discovery of new materials for many years. Despite a surge in interest and activity, the constraints imposed by large-scale…
Accurate and fast prediction of materials properties is central to the digital transformation of materials design. However, the vast design space and diverse operating conditions pose significant challenges for accurately modeling arbitrary…
We analyse the effects of applying an electric field on the critical temperature, Ts, at which superionicity appears in archetypal fast ion conductor CaF2 by means of molecular dynamics simulations. We find that the onset of superionicity…
This study introduces a machine learning framework to predict the suitability of ionic liquids with unknown physical properties as propellants for electrospray thrusters based on their molecular structure. We construct a training dataset by…
Having smaller energy density than batteries, supercapacitors have exceptional power density and cyclability. Their energy density can be increased using ionic liquids and electrodes with sub-nanometer pores, but this tends to reduce their…
Early degradation prediction of lithium-ion batteries is crucial for ensuring safety and preventing unexpected failure in manufacturing and diagnostic processes. Long-term capacity trajectory predictions can fail due to cumulative errors…
The theory of symmetry indicators has enabled database searches for topological materials in normal conducting phases, which has led to several encyclopedic topological material databases. To date, such a database for topological…
Amorphous and amorphous porous palladium are key materials for catalysis, hydrogen storage, and functional applications, but their complex structures present computational challenges. This study employs a deep neural network trained on…
All-atom dynamics simulations are an indispensable quantitative tool in physics, chemistry, and materials science, but large systems and long simulation times remain challenging due to the trade-off between computational efficiency and…
Machine learning interatomic potentials (MLIPs) are one of the main techniques in the materials science toolbox, able to bridge ab initio accuracy with the computational efficiency of classical force fields. This allows simulations ranging…
With the growing availability of machine-learned interatomic potential (MLIP) models for materials simulations, there is an increasing demand for robust, automated, and chemically insightful benchmarking methodologies. In response, we here…
Foundational machine-learned interatomic potentials have emerged as powerful tools for atomistic simulations, promising near first-principles accuracy across diverse chemical spaces at a fraction of the cost of quantum-mechanical…
Mechanical stresses and strains developing locally within the microstructure of active ion-battery-electrode materials during charge-discharge cycles can compromise their long-term stability. In this context, crystalline compounds…
Lithium-ion batteries are playing a key role in the sustainable energy transition. To fully exploit the potential of this technology, a variety of modeling, estimation, and prediction problems need to be addressed to enhance its design and…